Information card for entry 2235567

Structure parameters

• Common name: sjfbk04
• Chemical name: Dichlorido-1κ<i>Cl</i>,3κ<i>Cl</i>-hexakis[1,1,2,2,3,3(η^5^)-cyclopentadienyl]di-μ~2~-oxido-1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^2^<i>O</i>:<i>O</i>-trizirconium(IV)
• Formula: C30 H30 Cl2 O2 Zr3
• Calculated formula: C30 H30 Cl2 O2 Zr3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16782345([cH]2[cH]7[cH]6[cH]1[cH]82)(O[Zr]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)(O[Zr]12349%10%11%12([cH]%13[cH]1[cH]2[cH]3[cH]4%13)([cH]1[cH]%12[cH]%11[cH]%10[cH]91)Cl)[cH]1[cH]8[cH]7[cH]6[cH]51)Cl
• Title of publication: Dichlorido-1κ<i>Cl</i>,3κ<i>Cl</i>-hexakis[1,1,2,2,3,3(η^5^)-cyclopentadienyl]di-μ~2~-oxido-1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^2^<i>O</i>:<i>O</i>-trizirconium(IV)
• Authors of publication: Kraft, Bradley M.; Brennessel, William W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m893
• a: 7.8809 ± 0.0004 Å
• b: 18.0518 ± 0.001 Å
• c: 20.1883 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2872.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes